2-(3-methoxy-2-oxo-1,2-dihydropyridin-1-yl)-N-(3-methoxypropyl)-N-methylacetamide

• ChemBase编号: 860717
• 分子式: C13H20N2O4
• 平均质量: 268.3089
• 单一同位素质量: 268.14230713
• SMILES: n1(c(=O)c(ccc1)OC)CC(=O)N(CCCOC)C
• Canonical SMILES: COCCCN(C(=O)Cn1cccc(c1=O)OC)C
• InChI: InChI=1S/C13H20N2O4/c1-14(7-5-9-18-2)12(16)10-15-8-4-6-11(19-3)13(15)17/h4,6,8H,5,7,9-10H2,1-3H3
• InChIKey: OQRBVWVRSQUKGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methoxy-2-oxo-1,2-dihydropyridin-1-yl)-N-(3-methoxypropyl)-N-methylacetamide
• IUPAC传统名: 2-(3-methoxy-2-oxopyridin-1-yl)-N-(3-methoxypropyl)-N-methylacetamide
• 别名: 2-(3-methoxy-2-oxopyridin-1(2H)-yl)-N-(3-methoxypropyl)-N-methylacetamide

理论计算性质

Provided by Chembridge

• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 0
• Log P: -0.61
• LOG S: -1.95

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 16.324604
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7620819
• LogD (pH = 7.4): -0.7620819
• Log P: -0.7620819
• 摩尔折射率: 73.2697 cm^3
• 极化性: 27.31456 Å^3
• 极化表面积: 59.08 Å^2